N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylbenzamide

• ChemBase编号: 339729
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc2c(C(NC(=O)c3c(C)cccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1ccccc1C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c1-15-6-4-5-7-16(15)20(27)24-18-12-22(2,3)13-19-17(18)14-23-21(25-19)26-8-10-28-11-9-26/h4-7,14,18H,8-13H2,1-3H3,(H,24,27)
• InChIKey: HKCIXOPZIJMEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylbenzamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2-methylbenzamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.3488865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3753006
• LogD (pH = 7.4): 3.3799906
• Log P: 3.380051
• 摩尔折射率: 110.582 cm^3
• 极化性: 41.439335 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.72
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3